Figure 2From: Periodic density functional theory calculations of bulk and the (010) surface of goethiteComparison of the bulk Fe-O(H), (Fe)O-H and H---O distances from observation (A) and the VASP calculations (B), using hard pseudopotentials. Note that tests performed using soft pseudopotentials for O and H resulted in much poorer agreement with experiment. Observed (C) and calculated (D) angles.Back to article page